Periodic boundary conditions in QM/MM

Dawid das add... at
Wed Jul 4 14:38:11 UTC 2018

Dear CP2K Users,

I have some troubles with understanding what periodic boundary conditions 
(PBCs) are responsible for 
in QM/MM section of input.

If I use periodic cell in MM but non-periodic cell in QMMM section does it 
produce meaningful calculations?

Is the periodicity in QMMM section used only to treat electrostatic 
interactions between QM and MM 
subsystems? If not, what is actually for and except for crystals is it 
meaningful to use periodic QM cell?

Best wishes,
Dawid Grabarek
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